1-[(2-methoxyphenyl)methyl]-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase编号: 701975
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1CN1CCN(Cc2c(OC)cccc2)CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-19-10-6-5-9-18(19)15-24-11-13-25(14-12-24)16-20-22-21(23-27-20)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
• InChIKey: NOWKUGWNMGBEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(2-methoxybenzyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9748915
• LogD (pH = 7.4): 3.4200883
• Log P: 3.6044414
• 摩尔折射率: 117.0808 cm^3
• 极化性: 41.20223 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -1.5
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5